3-chloro-2-fluoro-5-phenylsulfanylbenzonitrile

C13H7ClFNS — CID 155590892

IUPAC3-chloro-2-fluoro-5-phenylsulfanylbenzonitrile
SMILESN#Cc1cc(Sc2ccccc2)cc(Cl)c1F
InChIInChI=1S/C13H7ClFNS/c14-12-7-11(6-9(8-16)13(12)15)17-10-4-2-1-3-5-10/h1-7H
InChIKeyAQXWHZOEACJILA-UHFFFAOYSA-N
MW263.72 g/mol
LogP4.50
Rot. Bonds2

About 3-chloro-2-fluoro-5-phenylsulfanylbenzonitrile

3-chloro-2-fluoro-5-phenylsulfanylbenzonitrile (PubChem CID 155590892) has the molecular formula C13H7ClFNS and a molecular weight of 263.72 g/mol. Its IUPAC name is 3-chloro-2-fluoro-5-phenylsulfanylbenzonitrile.

Molecular Properties

Compound Name3-chloro-2-fluoro-5-phenylsulfanylbenzonitrile
PubChem CID155590892
Molecular FormulaC13H7ClFNS
Molecular Weight263.72 g/mol
Exact Mass263.00
IUPAC Name3-chloro-2-fluoro-5-phenylsulfanylbenzonitrile
SMILESN#Cc1cc(Sc2ccccc2)cc(Cl)c1F
InChIInChI=1S/C13H7ClFNS/c14-12-7-11(6-9(8-16)13(12)15)17-10-4-2-1-3-5-10/h1-7H
InChIKeyAQXWHZOEACJILA-UHFFFAOYSA-N
XLogP4.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-5-phenylsulfanylbenzonitrile?
The IUPAC name of 3-chloro-2-fluoro-5-phenylsulfanylbenzonitrile (CID 155590892) is 3-chloro-2-fluoro-5-phenylsulfanylbenzonitrile.
What is the SMILES notation for 3-chloro-2-fluoro-5-phenylsulfanylbenzonitrile?
The canonical SMILES for 3-chloro-2-fluoro-5-phenylsulfanylbenzonitrile is N#Cc1cc(Sc2ccccc2)cc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-5-phenylsulfanylbenzonitrile?
The InChIKey is AQXWHZOEACJILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNS/c14-12-7-11(6-9(8-16)13(12)15)17-10-4-2-1-3-5-10/h1-7H.
What are the key properties of 3-chloro-2-fluoro-5-phenylsulfanylbenzonitrile?
3-chloro-2-fluoro-5-phenylsulfanylbenzonitrile has a molecular weight of 263.72 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-5-phenylsulfanylbenzonitrile is sourced from PubChem (CID 155590892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).